(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl acetate

• ChemBase编号: 104602
• 分子式: C26H36O17
• 平均质量: 620.55384
• 单一同位素质量: 620.19524969
• SMILES: O=C(O[C@@H]1[C@H](O[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)CO[C@@H]1O[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@H](OC[C@H]2O[C@@H](OC(=O)C)[C@@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]([C@@H]1OC(=O)C)C
• InChI: InChI=1S/C26H36O17/c1-10-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(35-10)34-9-18-20(37-12(3)28)22(39-14(5)30)24(41-16(7)32)26(43-18)42-17(8)33/h10,18-26H,9H2,1-8H3/t10-,18+,19-,20+,21+,22-,23+,24+,25+,26+/m0/s1
• InChIKey: LUCVIXHBPBCYCD-ZDOYKWLUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl acetate
• IUPAC传统名: (2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl acetate
• 别名: 6-O-[6-Deoxy-α-L-mannopyranosyl]-D-glucose heptaacetate; RUTINOSE HEPTAACETATE

登记号

• CAS号: 29202-64-0
• PubChem SID: 162091678
• PubChem CID: 78901

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -0.568587
• LogD (pH = 7.4): -0.568587
• Log P: -0.568587
• 摩尔折射率: 130.8535 cm^3
• 极化性: 55.23196 Å^3
• 极化表面积: 211.79 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)